4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)tricyclo[4.2.1.02,5]non-7-en-3-ol

C12H12F6O2 — CID 140501856

IUPAC4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)tricyclo[4.2.1.02,5]non-7-en-3-ol
SMILESOC1C2C3C=CC(C3)C2C1C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H12F6O2/c13-11(14,15)10(20,12(16,17)18)8-6-4-1-2-5(3-4)7(6)9(8)19/h1-2,4-9,19-20H,3H2
InChIKeyQEBSAFJDYYCPPX-UHFFFAOYSA-N
MW302.21 g/mol
LogP2.27
Rot. Bonds1

About 4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)tricyclo[4.2.1.02,5]non-7-en-3-ol

4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)tricyclo[4.2.1.02,5]non-7-en-3-ol (PubChem CID 140501856) has the molecular formula C12H12F6O2 and a molecular weight of 302.21 g/mol. Its IUPAC name is 4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)tricyclo[4.2.1.02,5]non-7-en-3-ol.

Molecular Properties

Compound Name4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)tricyclo[4.2.1.02,5]non-7-en-3-ol
PubChem CID140501856
Molecular FormulaC12H12F6O2
Molecular Weight302.21 g/mol
Exact Mass302.07
IUPAC Name4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)tricyclo[4.2.1.02,5]non-7-en-3-ol
SMILESOC1C2C3C=CC(C3)C2C1C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H12F6O2/c13-11(14,15)10(20,12(16,17)18)8-6-4-1-2-5(3-4)7(6)9(8)19/h1-2,4-9,19-20H,3H2
InChIKeyQEBSAFJDYYCPPX-UHFFFAOYSA-N
XLogP2.27
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)tricyclo[4.2.1.02,5]non-7-en-3-ol?
The IUPAC name of 4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)tricyclo[4.2.1.02,5]non-7-en-3-ol (CID 140501856) is 4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)tricyclo[4.2.1.02,5]non-7-en-3-ol.
What is the SMILES notation for 4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)tricyclo[4.2.1.02,5]non-7-en-3-ol?
The canonical SMILES for 4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)tricyclo[4.2.1.02,5]non-7-en-3-ol is OC1C2C3C=CC(C3)C2C1C(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)tricyclo[4.2.1.02,5]non-7-en-3-ol?
The InChIKey is QEBSAFJDYYCPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F6O2/c13-11(14,15)10(20,12(16,17)18)8-6-4-1-2-5(3-4)7(6)9(8)19/h1-2,4-9,19-20H,3H2.
What are the key properties of 4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)tricyclo[4.2.1.02,5]non-7-en-3-ol?
4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)tricyclo[4.2.1.02,5]non-7-en-3-ol has a molecular weight of 302.21 g/mol, XLogP of 2.27, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)tricyclo[4.2.1.02,5]non-7-en-3-ol is sourced from PubChem (CID 140501856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).